Np mrd loader

Showing NP-Card for 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] (NP0336311)

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Record Information
Version2.0
Created at2024-09-11 05:39:31 UTC
Updated at2024-09-11 05:39:32 UTC
NP-MRD IDNP0336311
Secondary Accession NumbersNone
Natural Product Identification
Common Name28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside]
Description28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336311 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])


  Mrv2104 05262308112D          

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M  END
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3D MOL for NP0336311 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

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3D SDF for NP0336311 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

  Mrv2104 05262308112D          

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 58 62  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)32(55)37(66-40)38(59)60)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(29(52)24(20-50)63-41)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)

> <INCHI_KEY>
ZUBCYPGJTYQRFX-UHFFFAOYNA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.117

> <EXACT_MASS>
956.498080227

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.28878914439498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.1053685866666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.802082617207024

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4567614364513095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345358604

> <JCHEM_POLAR_SURFACE_AREA>
312.04999999999995

> <JCHEM_REFRACTIVITY>
230.7497000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336311 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])
Download
PDB for NP0336311 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       7.335   3.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.335   1.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.003   0.952   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.003  -0.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.731  -1.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334  -0.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.732  -2.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.669   3.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.669   1.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.229   0.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.999   1.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.668   0.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.668  -0.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.002  -1.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.199  -2.742   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.002  -2.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.668  -3.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667  -2.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.667  -1.358   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   0.185   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.991   5.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.001   4.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.010   5.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.002  -0.585   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.334  -1.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.334  -2.898   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.669  -3.668   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.000  -2.895   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.000  -1.358   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.333  -0.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.335   0.952   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.667   1.722   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.335  -5.210   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.335  -3.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.667  -2.900   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.667  -1.358   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.002  -0.590   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.000  -3.670   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -11.334  -2.898   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.334  -1.360   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.669  -0.590   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.669   0.952   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -14.003   1.720   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.669  -5.210   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.669  -3.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.003  -2.900   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.003  -1.360   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -15.338  -0.588   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.990  -4.845   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.999  -3.668   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.009  -4.848   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.338  -1.358   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.335   0.185   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.670   0.955   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.005   0.182   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.337   0.952   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.669   0.185   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.669  -1.355   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.003  -2.128   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.667  -2.125   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.002  -1.355   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.337  -2.125   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.337  -3.668   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.338   0.185   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.003   0.955   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      14.006   2.492   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -15.335  -3.670   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   53                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   50                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   50                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   28   33   35                                                  
CONECT   35   34   36   38                                                  
CONECT   36   30   35   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   39   44   46                                                  
CONECT   46   45   47   67                                                  
CONECT   47   41   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   18   26   49   51                                             
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53    3   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   65                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   55   60   62                                                  
CONECT   62   58   61   63                                                  
CONECT   63   62                                                            
CONECT   64   65                                                            
CONECT   65   57   64   66                                                  
CONECT   66   65                                                            
CONECT   67   46                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

Download
3D PDB for NP0336311 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])
Download
SMILES for NP0336311 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Download
INCHI for NP0336311 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])
InChI=1/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)32(55)37(66-40)38(59)60)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(29(52)24(20-50)63-41)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
Download
View in JSmol
Synonyms
ValueSource
28-Glucuronyloleanolate 3-[galactosyl-(1->3)-glucoside]Generator
Chemical FormulaC48H76O19
Average Mass957.1170 Da
Monoisotopic Mass956.49808 Da
IUPAC Name6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)32(55)37(66-40)38(59)60)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(29(52)24(20-50)63-41)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
InChI KeyZUBCYPGJTYQRFX-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Pyran
    • 

  • Hydroxy acid
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.11ChemAxon
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity230.75 m³·mol⁻¹ChemAxon
Polarizability102.29 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available